18th - 20th April 2016, Imperial College London
CCP5, NSCCS and the Thomas Young Centre jointly held a 2 day workshop and one Hack Day on the DL_Software Packages DL_POLY, DL_FIELD and DL_MESO from 18th to 20th April 2016 at Imperial College London.
Scope of the workshop:
The first two days (18-19 April) were allocated for software training. This was an opportunity for current and potential users of DL_Software to learn how to use these programs and what methodologies and algorithms they include. The workshop also offered demonstrations and hands-on sessions giving users the opportunity to compile, run and experiment with the programs as well as interact with their developers. Note that we have also invited Dr T. Youngs to present ATEN, a GUI atomic editor and analyser for DL_POLY.
List of covered topics:
- DL_POLY is a general purpose molecular dynamics simulation package developed at Daresbury Laboratory by I.T. Todorov and W. Smith under the auspices of the EPSRC and in support of CCP5. It can be used to simulate a wide variety of molecular systems including simple liquids, ionic liquids and solids, small polar and non-polar molecular systems, bio- and synthetic polymers, ionic polymers and glasses, solutions, simple metals and alloys. It is a widely used package in the UK and worldwide (see Molecular Simulation, 28 (2002), pp 385). It is supplied with its own Java-based Graphical User Interface (GUI) and is capable of both serial and parallel execution.
- DL_FIELD is a computer program package written in C that primarily serves as a support application software tool for DL_POLY molecular dynamics simulation package. DL_FIELD is developed at Daresbury Laboratory by C.W. Yong under the auspices of EPSRC and in support of CCP5. The primary function of DL_FIELD is to convert users' atom models, in particular those of large complex biomolecular systems, into file formats that are recognisable by, and ready to run using, DL_POLY with minimum intervention by the user.
- DL_MESO is a general purpose mesoscale simulation package developed at Daresbury Laboratory by M.A. Seaton under the auspices of EPSRC and in support of CCP5. It is written in Fortran90 and C++ and supports both Lattice Boltzmann Equation (LBE) and Dissipative Particle Dynamics (DPD) methods. It is supplied with its own Java-based Graphical User Interface (GUI) and is capable of both serial and parallel execution.
Scope of the Hack Day:
The last day (20 April) was allocated for a Software Hack Day. This was a more technical base event aimed for anyone who was interested to modify the existing DL_Software codes (in this instance, DL_POLY and DL_MESO) and tailor it to their specific needs for their project work. Attendees were required to have a significant knowledge of at least one of the following modern computing languages: FORTRAN 77, FORTRAN 90, C and C++, with experiences in parallel programming. A working knowledge of UNIX, Linux and probably scripting language such as Python was helpful. In addition, the Hack Day was also reserved for those who may be interested to seek advice and help in various aspects of computational work that make use of DL_Software. For instance, simulation setup and model development, work flow scriptings such as job submissions, etc.